3-[4-(6-chloro-2-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide

C28H27ClF3N3O3 — CID 91438270

IUPAC3-[4-(6-chloro-2-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
SMILESO=C(CCCC1(C(=O)NCc2ccc(Nc3ccccc3C(F)(F)F)cc2)CCOC1)c1cccc(Cl)n1
InChIInChI=1S/C28H27ClF3N3O3/c29-25-9-3-7-23(35-25)24(36)8-4-14-27(15-16-38-18-27)26(37)33-17-19-10-12-20(13-11-19)34-22-6-2-1-5-21(22)28(30,31)32/h1-3,5-7,9-13,34H,4,8,14-18H2,(H,33,37)
InChIKeyQPXBNNFWTWKYDO-UHFFFAOYSA-N
MW545.99 g/mol
LogP6.57
Rot. Bonds10

About 3-[4-(6-chloro-2-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide

3-[4-(6-chloro-2-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide (PubChem CID 91438270) has the molecular formula C28H27ClF3N3O3 and a molecular weight of 545.99 g/mol. Its IUPAC name is 3-[4-(6-chloro-2-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide.

Molecular Properties

Compound Name3-[4-(6-chloro-2-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
PubChem CID91438270
Molecular FormulaC28H27ClF3N3O3
Molecular Weight545.99 g/mol
Exact Mass545.17
IUPAC Name3-[4-(6-chloro-2-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
SMILESO=C(CCCC1(C(=O)NCc2ccc(Nc3ccccc3C(F)(F)F)cc2)CCOC1)c1cccc(Cl)n1
InChIInChI=1S/C28H27ClF3N3O3/c29-25-9-3-7-23(35-25)24(36)8-4-14-27(15-16-38-18-27)26(37)33-17-19-10-12-20(13-11-19)34-22-6-2-1-5-21(22)28(30,31)32/h1-3,5-7,9-13,34H,4,8,14-18H2,(H,33,37)
InChIKeyQPXBNNFWTWKYDO-UHFFFAOYSA-N
XLogP6.57
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.99
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-chloro-2-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide?
The IUPAC name of 3-[4-(6-chloro-2-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide (CID 91438270) is 3-[4-(6-chloro-2-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide.
What is the SMILES notation for 3-[4-(6-chloro-2-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide?
The canonical SMILES for 3-[4-(6-chloro-2-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide is O=C(CCCC1(C(=O)NCc2ccc(Nc3ccccc3C(F)(F)F)cc2)CCOC1)c1cccc(Cl)n1.
What is the InChIKey of 3-[4-(6-chloro-2-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide?
The InChIKey is QPXBNNFWTWKYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF3N3O3/c29-25-9-3-7-23(35-25)24(36)8-4-14-27(15-16-38-18-27)26(37)33-17-19-10-12-20(13-11-19)34-22-6-2-1-5-21(22)28(30,31)32/h1-3,5-7,9-13,34H,4,8,14-18H2,(H,33,37).
What are the key properties of 3-[4-(6-chloro-2-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide?
3-[4-(6-chloro-2-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide has a molecular weight of 545.99 g/mol, XLogP of 6.57, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-chloro-2-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide is sourced from PubChem (CID 91438270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).